ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate

C20H25N3O5S — CID 53006312

IUPACethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)c1
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)15-8-7-9-16(12-15)21-29(26,27)18-13-17(22(3)14(18)2)19(24)23-10-5-6-11-23/h7-9,12-13,21H,4-6,10-11H2,1-3H3
InChIKeyOGLKAVHRDIAOOR-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.55
Rot. Bonds6

About ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate

ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate (PubChem CID 53006312) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
PubChem CID53006312
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nameethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)c1
InChIInChI=1S/C20H25N3O5S/c1-4-28-20(25)15-8-7-9-16(12-15)21-29(26,27)18-13-17(22(3)14(18)2)19(24)23-10-5-6-11-23/h7-9,12-13,21H,4-6,10-11H2,1-3H3
InChIKeyOGLKAVHRDIAOOR-UHFFFAOYSA-N
XLogP2.55
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068865
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
1,2-dimethyl-N-(4-propan-2-ylphenyl)-5-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 53068635
ethyl 3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 6465250
N-(3-chloro-4-fluorophenyl)-1,2-dimethyl-5-(piperidine-1-carbonyl)pyrrole-3-sulfonamide
CID 53068713
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 100539948
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
ethyl 3-[(1-ethyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 19683978

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate (CID 53006312) is ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)c1.
What is the InChIKey of ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
The InChIKey is OGLKAVHRDIAOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-28-20(25)15-8-7-9-16(12-15)21-29(26,27)18-13-17(22(3)14(18)2)19(24)23-10-5-6-11-23/h7-9,12-13,21H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate?
ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate has a molecular weight of 419.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1,2-dimethyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylamino]benzoate is sourced from PubChem (CID 53006312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).